4-[[4-fluoro-3-(2-piperidin-4-yl-1H-pyrrolo[2,3-b]pyridin-4-yl)anilino]methyl]benzenesulfonamide

C25H26FN5O2S — CID 90420098

IUPAC4-[[4-fluoro-3-(2-piperidin-4-yl-1H-pyrrolo[2,3-b]pyridin-4-yl)anilino]methyl]benzenesulfonamide
SMILESNS(=O)(=O)c1ccc(CNc2ccc(F)c(-c3ccnc4[nH]c(C5CCNCC5)cc34)c2)cc1
InChIInChI=1S/C25H26FN5O2S/c26-23-6-3-18(30-15-16-1-4-19(5-2-16)34(27,32)33)13-21(23)20-9-12-29-25-22(20)14-24(31-25)17-7-10-28-11-8-17/h1-6,9,12-14,17,28,30H,7-8,10-11,15H2,(H,29,31)(H2,27,32,33)
InChIKeyUHUDLPJYGYWURH-UHFFFAOYSA-N
MW479.58 g/mol
LogP4.10
Rot. Bonds6

About 4-[[4-fluoro-3-(2-piperidin-4-yl-1H-pyrrolo[2,3-b]pyridin-4-yl)anilino]methyl]benzenesulfonamide

4-[[4-fluoro-3-(2-piperidin-4-yl-1H-pyrrolo[2,3-b]pyridin-4-yl)anilino]methyl]benzenesulfonamide (PubChem CID 90420098) has the molecular formula C25H26FN5O2S and a molecular weight of 479.58 g/mol. Its IUPAC name is 4-[[4-fluoro-3-(2-piperidin-4-yl-1H-pyrrolo[2,3-b]pyridin-4-yl)anilino]methyl]benzenesulfonamide.

Molecular Properties

Compound Name4-[[4-fluoro-3-(2-piperidin-4-yl-1H-pyrrolo[2,3-b]pyridin-4-yl)anilino]methyl]benzenesulfonamide
PubChem CID90420098
Molecular FormulaC25H26FN5O2S
Molecular Weight479.58 g/mol
Exact Mass479.18
IUPAC Name4-[[4-fluoro-3-(2-piperidin-4-yl-1H-pyrrolo[2,3-b]pyridin-4-yl)anilino]methyl]benzenesulfonamide
SMILESNS(=O)(=O)c1ccc(CNc2ccc(F)c(-c3ccnc4[nH]c(C5CCNCC5)cc34)c2)cc1
InChIInChI=1S/C25H26FN5O2S/c26-23-6-3-18(30-15-16-1-4-19(5-2-16)34(27,32)33)13-21(23)20-9-12-29-25-22(20)14-24(31-25)17-7-10-28-11-8-17/h1-6,9,12-14,17,28,30H,7-8,10-11,15H2,(H,29,31)(H2,27,32,33)
InChIKeyUHUDLPJYGYWURH-UHFFFAOYSA-N
XLogP4.10
TPSA112.90 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500479.58
LogP ≤ 54.10
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-[[4-fluoro-3-(2-piperidin-4-yl-1H-pyrrolo[2,3-b]pyridin-4-yl)anilino]methyl]benzenesulfonamide?
The IUPAC name of 4-[[4-fluoro-3-(2-piperidin-4-yl-1H-pyrrolo[2,3-b]pyridin-4-yl)anilino]methyl]benzenesulfonamide (CID 90420098) is 4-[[4-fluoro-3-(2-piperidin-4-yl-1H-pyrrolo[2,3-b]pyridin-4-yl)anilino]methyl]benzenesulfonamide.
What is the SMILES notation for 4-[[4-fluoro-3-(2-piperidin-4-yl-1H-pyrrolo[2,3-b]pyridin-4-yl)anilino]methyl]benzenesulfonamide?
The canonical SMILES for 4-[[4-fluoro-3-(2-piperidin-4-yl-1H-pyrrolo[2,3-b]pyridin-4-yl)anilino]methyl]benzenesulfonamide is NS(=O)(=O)c1ccc(CNc2ccc(F)c(-c3ccnc4[nH]c(C5CCNCC5)cc34)c2)cc1.
What is the InChIKey of 4-[[4-fluoro-3-(2-piperidin-4-yl-1H-pyrrolo[2,3-b]pyridin-4-yl)anilino]methyl]benzenesulfonamide?
The InChIKey is UHUDLPJYGYWURH-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26FN5O2S/c26-23-6-3-18(30-15-16-1-4-19(5-2-16)34(27,32)33)13-21(23)20-9-12-29-25-22(20)14-24(31-25)17-7-10-28-11-8-17/h1-6,9,12-14,17,28,30H,7-8,10-11,15H2,(H,29,31)(H2,27,32,33).
What are the key properties of 4-[[4-fluoro-3-(2-piperidin-4-yl-1H-pyrrolo[2,3-b]pyridin-4-yl)anilino]methyl]benzenesulfonamide?
4-[[4-fluoro-3-(2-piperidin-4-yl-1H-pyrrolo[2,3-b]pyridin-4-yl)anilino]methyl]benzenesulfonamide has a molecular weight of 479.58 g/mol, XLogP of 4.10, 6 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-fluoro-3-(2-piperidin-4-yl-1H-pyrrolo[2,3-b]pyridin-4-yl)anilino]methyl]benzenesulfonamide is sourced from PubChem (CID 90420098), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).